Materials id 10925 / Pr2Se2O / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10925-20180417.tar.lzma <./mp-10925-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10925/ <https://www.materialsproject.org/materials/mp-10925/>`_

Phonon band structure
----------------------

.. image:: mp-10925-band.png

Phonon DOS
-----------

.. image:: mp-10925-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-10925-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     8.8055335600000006,     0.0000000000000000,    -0.0285278000000000 ] # a
   - [     0.0000000000000000,     7.3093823499999999,     0.0000000000000000 ] # b
   - [    -1.2588651399999999,     0.0000000000000000,     7.2155114700000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6142190700000000,  0.9151134399999999,  0.1497991200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6142190700000000,  0.5848865600000001,  0.6497991200000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3857809300000000,  0.0848865600000000,  0.8502008800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3857809300000000,  0.4151134400000000,  0.3502008800000000 ]
     mass: 15.999400
   - symbol: Se # 5
     coordinates: [  0.0780213900000000,  0.2785840800000000,  0.5285171400000001 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.6809069200000000,  0.3721690500000000,  0.0681661400000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.3190930800000000,  0.6278309500000000,  0.9318338600000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.6809069200000000,  0.1278309500000000,  0.5681661400000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.9219786100000000,  0.7785840800000000,  0.9714828599999999 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.9219786100000000,  0.7214159200000000,  0.4714828600000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.0780213900000000,  0.2214159200000000,  0.0285171400000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.3190930800000000,  0.8721690500000000,  0.4318338600000000 ]
     mass: 78.960000
   - symbol: Pr # 13
     coordinates: [  0.1413013000000000,  0.9468646600000000,  0.7532498200000000 ]
     mass: 140.907650
   - symbol: Pr # 14
     coordinates: [  0.8586987000000000,  0.4468646600000000,  0.7467501800000000 ]
     mass: 140.907650
   - symbol: Pr # 15
     coordinates: [  0.8586987000000000,  0.0531353400000000,  0.2467501800000000 ]
     mass: 140.907650
   - symbol: Pr # 16
     coordinates: [  0.1413013000000000,  0.5531353400000000,  0.2532498200000000 ]
     mass: 140.907650
   - symbol: Pr # 17
     coordinates: [  0.5747473100000000,  0.8520686600000000,  0.8259895500000000 ]
     mass: 140.907650
   - symbol: Pr # 18
     coordinates: [  0.4252526900000000,  0.3520686600000000,  0.6740104500000000 ]
     mass: 140.907650
   - symbol: Pr # 19
     coordinates: [  0.4252526900000000,  0.1479313400000000,  0.1740104500000000 ]
     mass: 140.907650
   - symbol: Pr # 20
     coordinates: [  0.5747473100000000,  0.6479313400000000,  0.3259895500000000 ]
     mass: 140.907650
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath

..

The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license